Related papers: Adsorption of Helium atoms on two-dimensional subs…
We observed surface X-ray diffraction from He-4 submonolayers adsorbed on a single-surface graphite using synchrotron X-rays. Time evolutions of scattering intensities along the crystal truncation rod (CTR) were observed even after reaching…
Quantum Monte Carlo simulations at zero temperature of a $^3$He monolayer adsorbed on graphite, either clean or preplated with $^4$He, unexpectedly point to a gas-liquid phase transition at a very low areal density of the order of…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
A few atomic layers of helium adsorbed on graphite have been attracting much attention as one of the ideal quantum systems in two dimension. Although previous reports on neutron diffraction have shown fundamental structural information in…
We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals interactions, we obtain the activation…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
Scanning tunneling microscopy (STM) at liquid helium temperature is used to image potassium adsorbed on graphite at low coverage (~0.02 monolayer). Single atoms appear as protrusions on STM topographs. A statistical analysis of the position…
Recent heat-capacity experiments show quite unambiguously the existence of a liquid $^3$He phase adsorbed on graphite. This liquid is stable at an extremely low density, possibly one of the lowest found in Nature. Previous theoretical…
The phase diagram of the first layer of H$_2$ adsorbed on top of a single graphene sheet has been calculated by means of a series of diffusion Monte Carlo (DMC) simulations. We have found that, as in the case of $^4$He, the ground state of…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…